N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide

C21H24BrN3O — CID 4301552

IUPACN-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
SMILESCC(=NNC(=O)c1ccccc1Br)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H24BrN3O/c1-16(23-24-21(26)19-8-4-5-9-20(19)22)17-10-12-18(13-11-17)25-14-6-2-3-7-15-25/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,24,26)
InChIKeyNBZDARQKCAJZGR-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.98
Rot. Bonds4

About N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide

N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide (PubChem CID 4301552) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
PubChem CID4301552
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC NameN-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
SMILESCC(=NNC(=O)c1ccccc1Br)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H24BrN3O/c1-16(23-24-21(26)19-8-4-5-9-20(19)22)17-10-12-18(13-11-17)25-14-6-2-3-7-15-25/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,24,26)
InChIKeyNBZDARQKCAJZGR-UHFFFAOYSA-N
XLogP4.98
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 6084875
3,4-dimethoxy-N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]benzamide
CID 9232157
N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrazine-2-carboxamide
CID 96996113
N-[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 17310997
2-amino-4-methyl-N-[1-(4-piperidin-1-ylphenyl)ethylideneamino]-1,3-thiazole-5-carboxamide
CID 71899022
2-methyl-N-[1-[4-[C-methyl-N-[(2-methylbenzoyl)amino]carbonimidoyl]phenyl]ethylideneamino]benzamide
CID 6792340
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 7966581
2-bromo-N-[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]ethyl]benzamide
CID 7224842
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427
2-bromo-N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 9016446
N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]pyridine-2-carboxamide
CID 7937167
2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6145272

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide?
The IUPAC name of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide (CID 4301552) is N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide.
What is the SMILES notation for N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide?
The canonical SMILES for N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide is CC(=NNC(=O)c1ccccc1Br)c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide?
The InChIKey is NBZDARQKCAJZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-16(23-24-21(26)19-8-4-5-9-20(19)22)17-10-12-18(13-11-17)25-14-6-2-3-7-15-25/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,24,26).
What are the key properties of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide?
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide has a molecular weight of 414.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide is sourced from PubChem (CID 4301552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).